Final Magnetic Moment8.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + BeO |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.002 | 93.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.005 | 229.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.009 | 243.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.010 | 303.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.013 | 27.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.017 | 132.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.021 | 140.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.022 | 140.7 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.022 | 140.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.028 | 303.8 |
CaF2 (mp-2741) | <1 0 0> | <1 1 1> | 0.029 | 243.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.031 | 199.0 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 0.035 | 243.8 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.036 | 243.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.036 | 303.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.038 | 199.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 0.041 | 108.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.045 | 281.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.045 | 132.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.046 | 132.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.048 | 199.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.049 | 265.4 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 0.051 | 248.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.057 | 241.3 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.058 | 181.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.059 | 110.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.060 | 359.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 0.062 | 217.8 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.062 | 60.3 |
GaTe (mp-542812) | <1 0 0> | <0 1 1> | 0.063 | 272.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.064 | 181.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 0.066 | 187.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.070 | 328.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.074 | 140.7 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.085 | 181.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.091 | 248.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.091 | 60.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.094 | 181.0 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.104 | 140.7 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.108 | 265.4 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 0.108 | 217.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 0.109 | 272.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.113 | 140.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 0.116 | 326.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.121 | 60.3 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 0.125 | 217.8 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.127 | 152.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.127 | 220.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.128 | 187.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.132 | 303.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
260 | 114 | 108 | 0 | 0 | 0 |
114 | 176 | 95 | 0 | 0 | 0 |
108 | 95 | 296 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -3.1 | -1.1 | 0 | 0 | 0 |
-3.1 | 8.5 | -1.6 | 0 | 0 | 0 |
-1.1 | -1.6 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 142.3 | 0 | 0 |
0 | 0 | 0 | 0 | 27.9 | 0 |
0 | 0 | 0 | 0 | 0 | 92.4 |
Shear Modulus GV38 GPa |
Bulk Modulus KV152 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR144 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy6.38 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2SiO4 (mp-2895) | 0.2671 | 0.000 | 3 |
Be(FeO2)2 (mp-770566) | 0.1969 | 0.030 | 3 |
Mn2GeO4 (mp-25701) | 0.2192 | 0.000 | 3 |
BeAl2O4 (mp-3081) | 0.2445 | 0.000 | 3 |
Mg2GeO4 (mp-3051) | 0.2278 | 0.000 | 3 |
LiNiAsO4 (mp-25613) | 0.3109 | 0.001 | 4 |
LiInGeO4 (mp-17854) | 0.2649 | 0.000 | 4 |
CaMgGeO4 (mp-558362) | 0.2315 | 0.000 | 4 |
CaLaGaO4 (mp-559969) | 0.2279 | 0.000 | 4 |
Mg7Fe(SiO4)4 (mp-1094131) | 0.2947 | 0.001 | 4 |
Si3N4 (mp-641539) | 0.3817 | 0.287 | 2 |
Ge3N4 (mp-641541) | 0.4140 | 0.207 | 2 |
Mn3N4 (mp-1080204) | 0.4584 | 0.083 | 2 |
Cr3N4 (mp-1014358) | 0.3104 | 0.099 | 2 |
Fe3O4 (mp-650112) | 0.4888 | 0.041 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.3543 | 0.084 | 5 |
Li4Mn3Cr3(SnO8)2 (mp-776805) | 0.3628 | 0.008 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.3696 | 0.042 | 5 |
Li4V3Ni2Sn3O16 (mp-777392) | 0.3429 | 0.091 | 5 |
Li4Ti3Co2Sn3O16 (mp-776866) | 0.3620 | 0.087 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5243 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5230 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5310 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5264 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5311 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Be_sv O |
Final Energy/Atom-7.3924 eV |
Corrected Energy-231.6694 eV
-231.6694 eV = -206.9860 eV (uncorrected energy) - 13.4468 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)